ethyl 3-[3-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H27N7O3 — CID 45486208

About ethyl 3-[3-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[3-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 45486208) has the molecular formula C29H27N7O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is ethyl 3-[3-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 45486208
• Molecular Formula: C29H27N7O3
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.22
• IUPAC Name: ethyl 3-[3-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(-c5nnco5)cc4)c(-c4ccncc4)nn13)C2
• InChI: InChI=1S/C29H27N7O3/c1-2-38-29(37)35-22-7-8-23(35)16-21(15-22)24-11-14-31-27-25(26(34-36(24)27)19-9-12-30-13-10-19)18-3-5-20(6-4-18)28-33-32-17-39-28/h3-6,9-14,17,21-23H,2,7-8,15-16H2,1H3
• InChIKey: WODFQKKZUUBQPI-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 111.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of ethyl 3-[3-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 45486208) is ethyl 3-[3-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for ethyl 3-[3-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for ethyl 3-[3-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(-c5nnco5)cc4)c(-c4ccncc4)nn13)C2.

What is the InChIKey of ethyl 3-[3-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is WODFQKKZUUBQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3/c1-2-38-29(37)35-22-7-8-23(35)16-21(15-22)24-11-14-31-27-25(26(34-36(24)27)19-9-12-30-13-10-19)18-3-5-20(6-4-18)28-33-32-17-39-28/h3-6,9-14,17,21-23H,2,7-8,15-16H2,1H3.

What are the key properties of ethyl 3-[3-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

ethyl 3-[3-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 521.58 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 45486208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).